Basic information
- CAS
119-10-8- Standard SMILES
COc1ccc(C)cc1[N+](=O)[O-]- InChIKey
LGNMURXRPLMVJI-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- 1-Methoxy-4-methyl-2-nitrobenzene
- IUPAC
- 1-methoxy-4-methyl-2-nitrobenzene
- English name
- 4-Methyl-2-nitroanisole
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
4-Methyl-2-nitroanisole119-10-81-methoxy-4-methyl-2-nitrobenzene4-Methoxy-3-nitrotolueneAnisole, 4-methyl-2-nitro-Methyl 2-nitro-p-tolyl ether2-Methoxy-5-methylnitrobenzeneDTXSID3029152Benzene, 1-methoxy-4-methyl-2-nitro-EINECS 204-296-43B4205T5ZM2-METHOXY-5-METHYL-1-NITROBENZENE
Show more names
Methoxynitrotoluene4-METHYL-2-NITROANISOLE 99%4-Methoxy-3-nitrotoluene>methyl 2-nitro-p-tolyl ether4-Methyl-2-nitroanisole 98+%2-Nitro-4-Methylbenzyl EtherP-NITRO-O-CRESYL METHYL ETHER
J154.679ADTXCID4091522-NITRO-4-METHYLANISOLE4-methyl-2-nitrophenol methyl etherMETHYL 4-METHYL-2-NITROPHENYL ETHERRefChem:433544204-296-4MFCD00024540
Database identifiers
- CAS
119-10-8- PubChem CID
- 67058
- DTXSID
DTXSID3029152- ChEMBL
CHEMBL3188546- UNII
- 3B4205T5ZM
- EC Number
- 204-296-4
- Nikkaji
- J154.679A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 166
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 8 · 8-9 °C (lit.)
- Boiling point
- 154 °C/14 · 154 °C/14 mmHg (lit.)
- Density
- 1.205 g/mL · 1.205 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.557(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (sparingly), DMSO (Slightly)
- form
- Oil
- color
- Light Yellow to Yellow
- Henry's Law Constant
- 7.2 · 7.2×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C8H9NO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3
- InChIKey
- LGNMURXRPLMVJI-UHFFFAOYSA-N
- SMILES
- COc1ccc(C)cc1[N+]([O-])=O
- CAS DataBase Reference
- 119 · 119-10-8(CAS DataBase Reference)
- FDA UNII
- 3 B4205T5ZM · 3B4205T5ZM
- EPA Substance Registry System
- 4 · 4-methyl-2-nitroanisole (119-10-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29093090 · 29093090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-methoxy-4-methyl-2-nitro-: ACTIVE
Applications
Uses4-Methyl-2-nitroanisole may be used in the synthesis of 1-dibromomethyl-4-methoxy-2-nitrobenzene.
General DescriptionNucleophilic substitution reactions of 4-methyl-2-nitroanisole in neat cyclohexylamine and piperidine have been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers87 total
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Related reactions
15 records
Compound notes
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